[QE-users] Hybrid pseudopotential

[Giuseppe Mattioli]

Dear Gulshan
Please sign always your posts to the forum with name and affilation.

In principle you are right, but in practice you don't need a hybrid  
pseudopotential to perform a hybrid calculation. It is more then  
acceptable that you use a PBE pseudopotential for PBE0 or HSE, or a  
BLYP one for B3LYP. See  your_path_to_QE-7.3/PW/examples/EXX_example  
for further details

I can only recommend the use of norm conserving pseudopotentials for  
calculations using hybrid functionals.

HTH
Giuseppe

Quoting Gulshan Kumar via users <users at lists.quantum-espresso.org>:

> Hi all,
>
> I was trying to find the Bandgap for BaTiO3; I used the pseudopotentials
> from the quantum espresso library PBE type. But it gives an underestimated
> Band Gap.
>
> Can anyone please help me regarding that and or how to create a hybrid
> pseudopotential?
>
> Thank you
>
> Gulshan.



GIUSEPPE MATTIOLI
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